MMsINC Database Search


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MMsINC code: MMs01408844

Type: Neutral
Formula: C₁₉H₁₉ClN₂O₄S

SMILES:

Clc1ccc(NC(=O)CSCC(OCC(=O)NCc2ccccc2)=O)cc1

InChI:

InChI=1/C19H19ClN2O4S/c20-15-6-8-16(9-7-15)22-18(24)12-27-13-19(25)26-11-17(23)21-10-14-4-2-1-3-5-14/h1-9H,10-13H2,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1752 kcal/mol

Physical Properties
Molecular Weight: 406.89 g/mol	logS: -5.66178	SlogP: 3.1377	Reactive groups: 1

Topological Properties
Globularity: 0.0165386	Sterimol/B1: 3.12262	Sterimol/B2: 3.55293	Sterimol/B3: 3.90834
Sterimol/B4: 5.06395	Sterimol/L: 25.5182

Surface and Volume Properties
Accessible surface: 723.382	Positive charged surface: 395.026	Negative charged surface: 328.356	Volume: 363.5
Hydrophobic surface: 548.975	Hydrophilic surface: 174.407

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.